fenpyrazamine_CONF2_octanol

Title:	fenpyrazamine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF2_octanol
S	2.905385	0.098495	-1.235220
O	-1.306681	-2.281798	-0.692219
O	2.203124	1.979281	0.475781
N	0.589929	-1.068034	-0.178500
N	0.790736	0.207034	0.355026
N	-0.541217	2.083953	0.947767
C	1.331882	-2.132196	0.550347
C	-1.433906	-0.013510	0.080571
C	-0.805760	-1.228808	-0.327632
C	-0.442518	0.837152	0.508072
C	-2.876675	0.250271	0.125518
C	1.593667	-3.322407	-0.355716
C	0.671001	-2.517069	1.865192
C	-3.685384	0.148892	-1.018395
C	1.935356	0.907483	-0.006763
C	-3.456433	0.634809	1.338246
C	-5.047728	0.418589	-0.896811
C	-3.129822	-0.229619	-2.358511
C	-4.809561	0.914267	1.436175
C	-5.611966	0.799409	0.310519
C	4.397227	1.146837	-1.178863
C	5.217949	0.873440	0.034083
C	5.508888	1.780522	0.957722
H	2.301455	-1.689791	0.781046
H	0.694007	-3.896558	-0.566145
H	2.029700	-3.007224	-1.303953
H	2.306427	-3.989034	0.130621
H	0.503474	-1.646917	2.501687
H	1.325403	-3.196084	2.412818
H	-0.280808	-3.027200	1.718077
H	-2.835948	0.701015	2.224246
H	-1.437352	2.542406	0.927849
H	0.257964	2.611768	1.254517
H	-5.676712	0.341425	-1.776083
H	-2.133933	0.183579	-2.522116
H	-3.051414	-1.312025	-2.469871
H	-3.775043	0.129837	-3.159905
H	-5.234038	1.210793	2.386728
H	-6.672529	1.008533	0.369464
H	4.937075	0.863107	-2.085535
H	4.120665	2.195823	-1.276837
H	5.593837	-0.139733	0.134651
H	6.123233	1.528880	1.812484
H	5.155372	2.802488	0.893955

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.824223
S1	C15	1.761966
O2	C9	1.221734
O3	C15	1.205529
N4	C7	1.488003
N4	N5	1.396700
N4	C9	1.412812
N5	C15	1.389847
N5	C10	1.393337
N6	H33	1.005671
N6	H32	1.006794
N6	C10	1.325740
C7	H24	1.090420
C7	C13	1.521088
C7	C12	1.518580
C8	C11	1.467373
C8	C9	1.427637
C8	C10	1.374494
C11	C14	1.404573
C11	C16	1.398105
C12	H26	1.090238
C12	H27	1.090386
C12	H25	1.087804
C13	H28	1.091034
C13	H29	1.090503
C13	H30	1.089870
C14	C17	1.394095
C14	C18	1.499277
C16	H31	1.083689
C16	C19	1.385151
C17	C20	1.386014
C17	H34	1.083833
C18	H35	1.090548
C18	H36	1.090941
C18	H37	1.089840
C19	H38	1.082432
C19	C20	1.387136
C20	H39	1.082590
C21	C22	1.489822
C21	H40	1.092700
C21	H41	1.089246
C22	C23	1.326858
C22	H42	1.085323
C23	H43	1.082295
C23	H44	1.083261

Solvation input


CPCM Dielectric	-0.03444952Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.46444510	Eh
Nuclear Repulsion	2138.25910787	Eh
Electronic Energy	-3511.72355298	Eh
One Electron Energy	-6126.63528905	Eh
Two Electron Energy	2614.91173608	Eh
Potential Energy	-2741.95437073	Eh
Kinetic Energy	1368.48992563	Eh
Virial Ratio	2.00363504
Dispersion correction	-0.023231254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17827	-2.63813	1.54014
y	-5.47696	7.46835	1.99140
z	3.00066	-2.17817	0.82249
μ [Debye]			6.73177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4644451	Eh
Final Single Point Energy	-1373.48767636
CPCM Dielectric	-0.03444952	Eh
Nuclear Repulsion	2138.25910787	Eh
Dispersion correction	-0.023231254	Eh

Report data

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